N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

C31H21Cl2FN2O3 — CID 22786862

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22786862) has the molecular formula C31H21Cl2FN2O3 and a molecular weight of 559.42 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22786862
• Molecular Formula: C31H21Cl2FN2O3
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.09
• IUPAC Name: N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C31H21Cl2FN2O3/c32-23-14-9-20(10-15-23)11-18-29(37)21-12-16-24(17-13-21)35-31(39)28(19-25-26(33)7-4-8-27(25)34)36-30(38)22-5-2-1-3-6-22/h1-19H,(H,35,39)(H,36,38)/b18-11+,28-19-
• InChIKey: ZXNKSXLHOFAKNP-YZDBGGMYSA-N
• XLogP: 7.44
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22786862) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZXNKSXLHOFAKNP-YZDBGGMYSA-N. The full InChI is InChI=1S/C31H21Cl2FN2O3/c32-23-14-9-20(10-15-23)11-18-29(37)21-12-16-24(17-13-21)35-31(39)28(19-25-26(33)7-4-8-27(25)34)36-30(38)22-5-2-1-3-6-22/h1-19H,(H,35,39)(H,36,38)/b18-11+,28-19-.

What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 559.42 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22786862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).